Fundamentals of Drug Discovery

Unit code: CHEM20421
Credit Rating: 10
Unit level: Level 2
Teaching period(s): Semester 1
Offered by School of Chemistry
Available as a free choice unit?: N




The unit aims:

  • To discuss how targets are selected and how lead compounds are identified and optimised. This will be taught using classical case studies in medicinal chemistry (Part 1)
  • To explain and appraise the techniques of analytical chemistry used in drug discovery and development (Part 2).
  • To discuss the use of computational chemistry in rational drug design (Part 3)


The unit will introduce the basics of drug discovery, and the analytical and computational tools used in medicinal chemistry. The unit will consist of lectures by academics from the School of Chemistry and the School of Pharmacy and Pharmaceutical Sciences.  Learning materials are delivered by a mixture of lectures and workshops, supported by E-learning content.

Part 1.  The drug discovery process; Dr Roger Whitehead (8 h)

This unit will illustrate some of the modern practices of drug development, including molecular aspects of target identification, drug design, screening, lead identification and lead optimisation.  The various stages will be illustrated using some of the landmarks of the last 80 years, from the exploitation of natural products to the advent of modern synthetic design principles.

Part 2. Analytical techniques for drug discovery & development; Dr Nick Lockyer (8 h)

Analytical chemistry plays a vital role in the drug discovery and development process. This part of the unit will introduce the main techniques, outline their capabilities and limitations and demonstrate where they are used in the drug discovery and development pipeline. Case studies will be discussed to highlight the importance of analytical methods in the pharmaceutical sciences.

Part 3. Computational chemistry and rational drug design Dr Richard Bryce (8 h)

This part of the unit will introduce the student to molecular modelling and its role in the process of rational drug design, describing developments in molecular graphics and modelling; presenting the basis and limitations of calculations that underpin molecular modelling; introducing and discussing 2D and 3D automated hit identification and ligand design methods; and illustrating these approaches using case studies.



Learning outcomes

  • Discuss the various concepts that are central to the drug discovery process including the nature and identification of potential drug targets; approaches to screening for lead molecules; sources of lead molecules, including natural products and synthetic libraries; lead optimisation; the path to the clinic.
  • Describe the basic principles behind chromatography- and mass spectrometry-based techniques.
  • Illustrate the role analytical chemistry plays in the various stages of drug discovery and development.
  • Select and assess the application of analytical methods for specific activities associated with drug discovery and development.
  • Interpret the results of quantitative and qualitative bioanalytical measurements.
  • Describe how molecular modelling methods have evolved and integrate into modern, multidisciplinary structure-based design.
  • Summarise the key concepts surrounding the potential energy surface, including methods of energy calculation and exploration, and appreciate the advantages and limitations of these methods
  • Describe computer-based 2D and 3D approaches to drug design and discovery, including functional group mapping, virtual screening, de novo design, quantitative-structure activity relationships and database analysis.
  • Compare and contrast 2D and 3D approaches computer-aided drug design, giving examples of their use in drug discovery projects.


Intellectual skills

  • Students will have the skills to select the most appropriate computational method for solving different problems in ligand design, whilst appreciating the limitations of the modelling approaches involved.
  • Appreciate the advantages and disadvantages of chromatography- and mass spectrometry-based methods for small molecule analysis. Understand the challenges associated with pharmaceutical chemical analysis and suggest strategies to overcome these.

Practical skills

  • Ability to manipulate and dock ligands into a protein using molecular modelling software.

Transferable skills and personal qualities

  • Problem solving – applying knowledge of analytical techniques to solve problems
  • Communication skills- presenting scientific material and arguments clearly and correctly in writing and orally during workshops
  • Decision making – selecting appropriate chemical and analytical strategies
  • Independent learning – time-management and organisation skills

Assessment methods

  • Written exam - 100%

Recommended reading

  • G. L. Patrick, An Introduction to Medicinal Chemistry (4th Edition), OUP, Oxford, 2009 (ISBN 0199234479)
  • S. H. Hansen, S. Pederson-Bjergaard, K. E. Rasmussen, Introduction to Pharmaceutical Chemical Analysis, Wiley, Chichester, 2012 (ISBN 0470661222)
  • A. R. Leach, Molecular Modelling: Principles and Applications (2nd Edition), Prentice Hall, Harlow, 2001 (ISBN 0582382106). 

Feedback methods

Online support materials include test exercises (formative assessment) that allow students to engage in problem-solving activities, with the provision of answers and feedback.

Study hours

  • Assessment written exam - 2 hours
  • Lectures - 20 hours
  • Practical classes & workshops - 5 hours
  • Independent study hours - 73 hours

Teaching staff

Nicholas Lockyer - Unit coordinator

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